methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

C23H21N5O3S3 — CID 21012920

IUPACmethyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nnc(CSc3ccccc3)n2-c2ccccc2)nc1C
InChIInChI=1S/C23H21N5O3S3/c1-15-20(21(30)31-2)34-22(24-15)25-19(29)14-33-23-27-26-18(13-32-17-11-7-4-8-12-17)28(23)16-9-5-3-6-10-16/h3-12H,13-14H2,1-2H3,(H,24,25,29)
InChIKeyHKNKRIHLGZJHJS-UHFFFAOYSA-N
MW511.65 g/mol
LogP4.84
Rot. Bonds9

About methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate

methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 21012920) has the molecular formula C23H21N5O3S3 and a molecular weight of 511.65 g/mol. Its IUPAC name is methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
PubChem CID21012920
Molecular FormulaC23H21N5O3S3
Molecular Weight511.65 g/mol
Exact Mass511.08
IUPAC Namemethyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)CSc2nnc(CSc3ccccc3)n2-c2ccccc2)nc1C
InChIInChI=1S/C23H21N5O3S3/c1-15-20(21(30)31-2)34-22(24-15)25-19(29)14-33-23-27-26-18(13-32-17-11-7-4-8-12-17)28(23)16-9-5-3-6-10-16/h3-12H,13-14H2,1-2H3,(H,24,25,29)
InChIKeyHKNKRIHLGZJHJS-UHFFFAOYSA-N
XLogP4.84
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.65
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-methyl-2-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 21013929
prop-2-enyl 4-methyl-2-[[2-[[5-(phenylsulfanylmethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 21012671
N,N,4-trimethyl-2-[[2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxamide
CID 19644160
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-[[5-[(4-methylphenyl)sulfonylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407931
diethyl 3-methyl-5-[[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 21013943
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-phenylsulfanylacetamide
CID 7254698
methyl 4-methyl-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 3161322
N-(3,5-dimethylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013996
methyl 2-[[2-[(4-amino-5-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 40894342
2-methylpropyl 4-methyl-2-[[2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate
CID 21013182
N-(5-chloro-2-methoxyphenyl)-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21013000
2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 3706896

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate (CID 21012920) is methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)CSc2nnc(CSc3ccccc3)n2-c2ccccc2)nc1C.
What is the InChIKey of methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
The InChIKey is HKNKRIHLGZJHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S3/c1-15-20(21(30)31-2)34-22(24-15)25-19(29)14-33-23-27-26-18(13-32-17-11-7-4-8-12-17)28(23)16-9-5-3-6-10-16/h3-12H,13-14H2,1-2H3,(H,24,25,29).
What are the key properties of methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate?
methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 511.65 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[[2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 21012920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).